HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pbca (61) | 7.745 | 38.063 | 7.763 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbca (61) | 7.806 | 36.627 | 7.940 | 90.00 | 90.00 | 90.00 | -1534.448 eV | 1.14% | Download CIF |
| MACE-OFF | Pbca (61) | 7.394 | 38.492 | 7.758 | 90.00 | 90.00 | 90.00 | -174144.166 kJ/mol | 0.95% | Download CIF |
| UMA Best | Pbca (61) | 7.755 | 38.166 | 7.780 | 90.00 | 90.00 | 90.00 | -1531.748 eV | 0.10% | Download CIF |
| GAFF+MACE | Pbca (61) | 7.686 | 7.866 | 36.959 | 90.00 | 90.00 | 90.00 | -1533.569 eV | 76.03% | Download CIF |
| GAFF+MACE-OFF | Pbca (61) | 7.511 | 37.531 | 7.756 | 90.00 | 90.00 | 90.00 | -174144.138 kJ/mol | 0.75% | Download CIF |
| GAFF+UMA | Pbca (61) | 7.772 | 7.866 | 37.794 | 90.00 | 90.00 | 90.00 | -1531.689 eV | 77.76% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.